GENERAL INFO

Title: 000226960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.004456551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 -1.7984 -0.0408 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2975 -114.0392 -108.7328 -4.0617 -0.3603 0.0374

JOB |

Energies

Energy Value Units
SCF Done: -808.004456200 Eh
Zero-point correction 0.302671 Eh
Thermal correction to Energy 0.320060 Eh
Thermal correction to Enthalpy 0.321005 Eh
Thermal correction to Gibbs Free Energy 0.252622 Eh
Sum of electronic and zero-point Energies -807.701785 Eh
Sum of electronic and thermal Energies -807.684396 Eh
Sum of electronic and thermal Enthalpies -807.683452 Eh
Sum of electronic and thermal Free Energies -807.751835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1419 1.7981 0.0641 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3251 -113.9151 -108.7321 4.0341 0.4213 -0.0237

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